2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile

C28H23ClFN7O — CID 166633655

About 2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile

2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile (PubChem CID 166633655) has the molecular formula C28H23ClFN7O and a molecular weight of 527.99 g/mol. Its IUPAC name is 2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile
• PubChem CID: 166633655
• Molecular Formula: C28H23ClFN7O
• Molecular Weight: 527.99 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile
• SMILES: CC1(n2cnc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)CCN(CC#N)CC1
• InChI: InChI=1S/C28H23ClFN7O/c1-28(5-10-36(11-6-28)12-7-31)37-17-35-25-16-34-24-15-23(30)20(14-21(24)26(25)37)19-4-3-18(13-22(19)29)38-27-32-8-2-9-33-27/h2-4,8-9,13-17H,5-6,10-12H2,1H3
• InChIKey: ZNXKBGOUPUCZAG-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 92.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.99
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile?

The IUPAC name of 2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile (CID 166633655) is 2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile is CC1(n2cnc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)CCN(CC#N)CC1.

What is the InChIKey of 2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile?

The InChIKey is ZNXKBGOUPUCZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN7O/c1-28(5-10-36(11-6-28)12-7-31)37-17-35-25-16-34-24-15-23(30)20(14-21(24)26(25)37)19-4-3-18(13-22(19)29)38-27-32-8-2-9-33-27/h2-4,8-9,13-17H,5-6,10-12H2,1H3.

What are the key properties of 2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile?

2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile has a molecular weight of 527.99 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile is sourced from PubChem (CID 166633655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).